Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 02:34:57 UTC |
---|
Update Date | 2022-03-07 02:56:49 UTC |
---|
HMDB ID | HMDB0040959 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Capsicoside C2 |
---|
Description | Capsicoside C2 belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a small amount of articles have been published on Capsicoside C2. |
---|
Structure | CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C44H72O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-40-35(52)33(50)37(29(16-46)58-40)59-41-36(53)38(32(49)28(15-45)57-41)60-39-34(51)31(48)26(47)18-54-39/h19-41,45-53H,5-18H2,1-4H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C44H72O17 |
---|
Average Molecular Weight | 873.0323 |
---|
Monoisotopic Molecular Weight | 872.476950878 |
---|
IUPAC Name | 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]oxane-3,4,5-triol |
---|
Traditional Name | 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]oxane-3,4,5-triol |
---|
CAS Registry Number | 125456-09-9 |
---|
SMILES | CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1 |
---|
InChI Identifier | InChI=1S/C44H72O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-40-35(52)33(50)37(29(16-46)58-40)59-41-36(53)38(32(49)28(15-45)57-41)60-39-34(51)31(48)26(47)18-54-39/h19-41,45-53H,5-18H2,1-4H3 |
---|
InChI Key | FZHRIKWBCQRSRD-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Steroidal glycosides |
---|
Direct Parent | Steroidal saponins |
---|
Alternative Parents | |
---|
Substituents | - Steroidal saponin
- Triterpenoid
- Spirostane skeleton
- Oligosaccharide
- Glycosyl compound
- O-glycosyl compound
- Ketal
- Oxane
- Tetrahydrofuran
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Primary alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsicoside C2 10V, Positive-QTOF | splash10-06fr-7104880980-bc1951a1603c57561647 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsicoside C2 20V, Positive-QTOF | splash10-016r-4224960400-98ecd3bbf474ee24163f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsicoside C2 40V, Positive-QTOF | splash10-014i-8306940110-72fe3b792fafd482c093 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsicoside C2 10V, Negative-QTOF | splash10-01b9-5323530590-d7acc197739dbf6a82f4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsicoside C2 20V, Negative-QTOF | splash10-014i-2514950430-a886e30388ca23806752 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsicoside C2 40V, Negative-QTOF | splash10-016r-6803930010-bfb60c0c57a484d67553 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsicoside C2 10V, Negative-QTOF | splash10-00fr-0100040090-6acfcd2ed97ca8bc4eae | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsicoside C2 20V, Negative-QTOF | splash10-074i-4400010960-6818dee9ca2150a6237c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsicoside C2 40V, Negative-QTOF | splash10-06r6-9501330110-b48613e70fa9ae647eb2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsicoside C2 10V, Positive-QTOF | splash10-00fr-0130020190-d69a3a636aa584a954fc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsicoside C2 20V, Positive-QTOF | splash10-00u2-0914240230-ed49094d42bf7f860ed5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Capsicoside C2 40V, Positive-QTOF | splash10-07bk-1931601000-23646af3c80eff37389a | 2021-09-24 | Wishart Lab | View Spectrum |
|
---|